benzyl (2S)-2-[[(2R)-5-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-2-[[2-phenyl-2-(2-propylphenyl)ethoxy]carbonylamino]pentanoyl]amino]pent-4-enoate

C50H63N5O8S — CID 70323489

About benzyl (2S)-2-[[(2R)-5-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-2-[[2-phenyl-2-(2-propylphenyl)ethoxy]carbonylamino]pentanoyl]amino]pent-4-enoate

benzyl (2S)-2-[[(2R)-5-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-2-[[2-phenyl-2-(2-propylphenyl)ethoxy]carbonylamino]pentanoyl]amino]pent-4-enoate (PubChem CID 70323489) has the molecular formula C50H63N5O8S and a molecular weight of 894.15 g/mol. Its IUPAC name is benzyl (2S)-2-[[(2R)-5-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-2-[[2-phenyl-2-(2-propylphenyl)ethoxy]carbonylamino]pentanoyl]amino]pent-4-enoate.

Molecular Properties

• Compound Name: benzyl (2S)-2-[[(2R)-5-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-2-[[2-phenyl-2-(2-propylphenyl)ethoxy]carbonylamino]pentanoyl]amino]pent-4-enoate
• PubChem CID: 70323489
• Molecular Formula: C50H63N5O8S
• Molecular Weight: 894.15 g/mol
• Exact Mass: 893.44
• IUPAC Name: benzyl (2S)-2-[[(2R)-5-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-2-[[2-phenyl-2-(2-propylphenyl)ethoxy]carbonylamino]pentanoyl]amino]pent-4-enoate
• SMILES: C=CC[C@H](NC(=O)[C@@H](CCC/N=C(\N)NS(=O)(=O)c1c(C)c(C)c2c(c1C)CCC(C)(C)O2)NC(=O)OCC(c1ccccc1)c1ccccc1CCC)C(=O)OCc1ccccc1
• InChI: InChI=1S/C50H63N5O8S/c1-8-19-37-25-16-17-26-40(37)41(38-23-14-11-15-24-38)32-62-49(58)54-42(46(56)53-43(20-9-2)47(57)61-31-36-21-12-10-13-22-36)27-18-30-52-48(51)55-64(59,60)45-34(4)33(3)44-39(35(45)5)28-29-50(6,7)63-44/h9-17,21-26,41-43H,2,8,18-20,27-32H2,1,3-7H3,(H,53,56)(H,54,58)(H3,51,52,55)/t41?,42-,43+/m1/s1
• InChIKey: YOOTXQGPNDZKBZ-OLBUKZTLSA-N
• XLogP: 7.77
• TPSA: 187.51 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 20
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	894.15
LogP ≤ 5	7.77
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-[[(2R)-5-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-2-[[2-phenyl-2-(2-propylphenyl)ethoxy]carbonylamino]pentanoyl]amino]pent-4-enoate?

The IUPAC name of benzyl (2S)-2-[[(2R)-5-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-2-[[2-phenyl-2-(2-propylphenyl)ethoxy]carbonylamino]pentanoyl]amino]pent-4-enoate (CID 70323489) is benzyl (2S)-2-[[(2R)-5-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-2-[[2-phenyl-2-(2-propylphenyl)ethoxy]carbonylamino]pentanoyl]amino]pent-4-enoate.

What is the SMILES notation for benzyl (2S)-2-[[(2R)-5-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-2-[[2-phenyl-2-(2-propylphenyl)ethoxy]carbonylamino]pentanoyl]amino]pent-4-enoate?

The canonical SMILES for benzyl (2S)-2-[[(2R)-5-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-2-[[2-phenyl-2-(2-propylphenyl)ethoxy]carbonylamino]pentanoyl]amino]pent-4-enoate is C=CC[C@H](NC(=O)[C@@H](CCC/N=C(\N)NS(=O)(=O)c1c(C)c(C)c2c(c1C)CCC(C)(C)O2)NC(=O)OCC(c1ccccc1)c1ccccc1CCC)C(=O)OCc1ccccc1.

What is the InChIKey of benzyl (2S)-2-[[(2R)-5-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-2-[[2-phenyl-2-(2-propylphenyl)ethoxy]carbonylamino]pentanoyl]amino]pent-4-enoate?

The InChIKey is YOOTXQGPNDZKBZ-OLBUKZTLSA-N. The full InChI is InChI=1S/C50H63N5O8S/c1-8-19-37-25-16-17-26-40(37)41(38-23-14-11-15-24-38)32-62-49(58)54-42(46(56)53-43(20-9-2)47(57)61-31-36-21-12-10-13-22-36)27-18-30-52-48(51)55-64(59,60)45-34(4)33(3)44-39(35(45)5)28-29-50(6,7)63-44/h9-17,21-26,41-43H,2,8,18-20,27-32H2,1,3-7H3,(H,53,56)(H,54,58)(H3,51,52,55)/t41?,42-,43+/m1/s1.

What are the key properties of benzyl (2S)-2-[[(2R)-5-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-2-[[2-phenyl-2-(2-propylphenyl)ethoxy]carbonylamino]pentanoyl]amino]pent-4-enoate?

benzyl (2S)-2-[[(2R)-5-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-2-[[2-phenyl-2-(2-propylphenyl)ethoxy]carbonylamino]pentanoyl]amino]pent-4-enoate has a molecular weight of 894.15 g/mol, XLogP of 7.77, 20 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (2S)-2-[[(2R)-5-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-2-[[2-phenyl-2-(2-propylphenyl)ethoxy]carbonylamino]pentanoyl]amino]pent-4-enoate is sourced from PubChem (CID 70323489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).